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IBS-ZINC02232974

 MMsINC code: MMs01810945
Type: Neutral
Formula: C10H13NO5
SMILES:   o1cccc1CNC(CC(O)=O)C(OC)=O
InChI:   InChI=1/C10H13NO5/c1-15-10(14)8(5-9(12)13)11-6-7-3-2-4-16-7/h2-4,8,11H,5-6H2,1H3,(H,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=33.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.216 g/mol  logS: -1.16288  SlogP: 0.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644433  Sterimol/B1: 2.28618  Sterimol/B2: 2.98504  Sterimol/B3: 3.30004
  Sterimol/B4: 8.43952  Sterimol/L: 13.3194 
 
 Surface and Volume Properties
  Accessible surface: 449.452  Positive charged surface: 285.497  Negative charged surface: 163.955  Volume: 206.375
  Hydrophobic surface: 305.631  Hydrophilic surface: 143.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.